[(2-cyclohexylpyrimidin-5-yl)methyl]({[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 450696
• 分子式: C21H33N5
• 平均质量: 355.52022
• 单一同位素质量: 355.27359608
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(Cc1cnc(nc1)C1CCCCC1)C
• Canonical SMILES: CN(Cc1c(C)nn(c1C)C(C)C)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C21H33N5/c1-15(2)26-17(4)20(16(3)24-26)14-25(5)13-18-11-22-21(23-12-18)19-9-7-6-8-10-19/h11-12,15,19H,6-10,13-14H2,1-5H3
• InChIKey: XAOGRELHVWOLIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-cyclohexylpyrimidin-5-yl)methyl]({[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: [(2-cyclohexylpyrimidin-5-yl)methyl][(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]methylamine
• 别名: 1-(2-cyclohexylpyrimidin-5-yl)-N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0318422
• LogD (pH = 7.4): 3.4689322
• Log P: 3.6487174
• 摩尔折射率: 119.5162 cm^3
• 极化性: 41.202953 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.39
• LOG S: -3.68
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6